| Common Name |
3-Methoxyfukiic acid
| Description |
3-Methoxyfukiic acid is found in green vegetables. 3-Methoxyfukiic acid is isolated from Petasites japonicus (sweet coltsfoot) 3-Methoxyfukiic acid belongs to the family of Phenylpyruvic Acid Derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29498 (3'-Methoxyfukiic acid)
| Synonyms |
Not Available
| Chemical Formlia |
C12H14O8
| Average Molecliar Weight |
286.2348
| Monoisotopic Molecliar Weight |
286.068867424
| IUPAC Name |
2,3-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioic acid
| Traditional Name |
2,3-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioic acid
| CAS Registry Number |
Not Available
| SMILES |
COC1=C(O)C=CC(CC(O)(C(O)C(O)=O)C(O)=O)=C1
| InChI Identifier |
InChI=1S/C12H14O8/c1-20-8-4-6(2-3-7(8)13)5-12(19,11(17)18)9(14)10(15)16/h2-4,9,13-14,19H,5H2,1H3,(H,15,16)(H,17,18)
| InChI Key |
DDSGTDZCSPMYIM-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Phenylpropanoic acids
| Direct Parent |
Phenylpropanoic acids
| Alternative Parents |
Methoxyphenols
Phenoxy compounds
Anisoles
Methoxybenzenes
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Beta hydroxy acids and derivatives
Alpha hydroxy acids and derivatives
Monosaccharides
Dicarboxylic acids and derivatives
Tertiary alcohols
1,2-diols
Secondary alcohols
Carboxylic acids
Carbonyl compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
3-phenylpropanoic-acid
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Alpha-hydroxy acid
Benzenoid
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary alcohol
Secondary alcohol
1,2-diol
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point137 – 138 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility11.3 mg/mLALOGPS
logP0.13ALOGPS
logP-0.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.99 m3·mol-1ChemAxon
Polarizability25.85 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000631
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29498
| Metagene Link |
HMDB29498
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Nigericin (sodium salt)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 17675913
